N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide

C30H31N5O5 — CID 136501843

About N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide

N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide (PubChem CID 136501843) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
• PubChem CID: 136501843
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCNC(=O)c3ccccc3)c2)c(O)cc1O
• InChI: InChI=1S/C30H31N5O5/c1-19(2)23-17-24(27(37)18-26(23)36)28-32-33-30(39)35(28)22-8-9-25-21(16-22)10-12-34(25)13-15-40-14-11-31-29(38)20-6-4-3-5-7-20/h3-10,12,16-19,36-37H,11,13-15H2,1-2H3,(H,31,38)(H,33,39)
• InChIKey: BKIDVABOPCZJPF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 134.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide (CID 136501843) is N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCOCCNC(=O)c3ccccc3)c2)c(O)cc1O.

What is the InChIKey of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?

The InChIKey is BKIDVABOPCZJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-19(2)23-17-24(27(37)18-26(23)36)28-32-33-30(39)35(28)22-8-9-25-21(16-22)10-12-34(25)13-15-40-14-11-31-29(38)20-6-4-3-5-7-20/h3-10,12,16-19,36-37H,11,13-15H2,1-2H3,(H,31,38)(H,33,39).

What are the key properties of N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide?

N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide has a molecular weight of 541.61 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide is sourced from PubChem (CID 136501843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).